Molecule

ID:40094

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₄
Molecular Mass
365.42232
Exact Mass
365.16270822
Charge
0
InChI
InChI=1S/C22H23NO4/c1-27-18-13-7-6-12-17(18)20-19(22(25)26)15-10-4-5-11-16(15)21(24)23(20)14-8-2-3-9-14/h4-7,10-14,19-20H,2-3,8-9H2,1H3,(H,25,26)
InChIKey
IAWYODOZPPLOTK-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1N(C2CCCC2)C(=O)c2c(C1C(=O)O)cccc2
Isomeric Smiles
N1(C(=O)c2c(C(C1c1c(OC)cccc1)C(=O)O)cccc2)C1CCCC1
Calculated Properties
JChem
Acid pKa
4.025285
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1857665
LogD (pH = 7.4)
0.5266252
Log P
3.6710496
Molar Refractivity
101.4845
Polarizability
39.054382
Polar Surface Area
66.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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